| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270228
Max Phase: Preclinical
Molecular Formula: C20H19N5O
Molecular Weight: 345.41
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc(-c2nc3c(=O)[nH]c(N)nc3n2-c2ccccc2)cc1
Standard InChI: InChI=1S/C20H19N5O/c1-12(2)13-8-10-14(11-9-13)17-22-16-18(23-20(21)24-19(16)26)25(17)15-6-4-3-5-7-15/h3-12H,1-2H3,(H3,21,23,24,26)
Standard InChI Key: RQVCWJBIBAFLMR-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 345.41 | Molecular Weight (Monoisotopic): 345.1590 | AlogP: 3.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.59 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.14 | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -0.88 |
References
| 1. Rojas S, Parravicini O, Vettorazzi M, Tosso R, Garro A, Gutiérrez L, Andújar S, Enriz R.. (2020) Combined MD/QTAIM techniques to evaluate ligand-receptor interactions. Scope and limitations., 208 [PMID:32949964] [10.1016/j.ejmech.2020.112792] |
Source
Source(1):